Data for "Thermodynamic stability and vibrational properties of multi-alkali antimonides"

Input and output files of the calculations presented in the publication "Thermodynamic stability and vibrational properties of multi-alkali antimonides".

All the DFT-relaxation and supercell calculations necessary to obtain the phonon properties are included. For Cs3Sb, K3Sb, and Na3Sb, additional calculations for each exchange-correlation functional are provided.

本数据集包含发表于论文"Thermodynamic stability and vibrational properties of multi-alkali antimonides"（多碱金属锑化物的热力学稳定性与振动特性）的各项计算所用的全部输入与输出文件。所有用于获取声子特性所需的密度泛函理论（DFT）结构弛豫与超胞计算的相关文件均已收录其中。针对Cs₃Sb、K₃Sb与Na₃Sb三种体系，本数据集还额外提供了每种交换关联泛函对应的完整计算文件。